ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde

C24H30BF4N3O3 — CID 178092943

IUPACethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
SMILESCC.CC1(C)OB(c2ccn3c(C=O)cnc3c2)OC1(C)C.CNc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H17BN2O3.C8H7F4N.C2H6/c1-13(2)14(3,4)20-15(19-13)10-5-6-17-11(9-18)8-16-12(17)7-10;1-13-7-4-5(8(10,11)12)2-3-6(7)9;1-2/h5-9H,1-4H3;2-4,13H,1H3;1-2H3
InChIKeyNQQQQPTVKUGONS-UHFFFAOYSA-N
MW495.33 g/mol
LogP5.36
Rot. Bonds3

About ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde

ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde (PubChem CID 178092943) has the molecular formula C24H30BF4N3O3 and a molecular weight of 495.33 g/mol. Its IUPAC name is ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
PubChem CID178092943
Molecular FormulaC24H30BF4N3O3
Molecular Weight495.33 g/mol
Exact Mass495.23
IUPAC Nameethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
SMILESCC.CC1(C)OB(c2ccn3c(C=O)cnc3c2)OC1(C)C.CNc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C14H17BN2O3.C8H7F4N.C2H6/c1-13(2)14(3,4)20-15(19-13)10-5-6-17-11(9-18)8-16-12(17)7-10;1-13-7-4-5(8(10,11)12)2-3-6(7)9;1-2/h5-9H,1-4H3;2-4,13H,1H3;1-2H3
InChIKeyNQQQQPTVKUGONS-UHFFFAOYSA-N
XLogP5.36
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.33
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde?
The IUPAC name of ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde (CID 178092943) is ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde.
What is the SMILES notation for ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde?
The canonical SMILES for ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde is CC.CC1(C)OB(c2ccn3c(C=O)cnc3c2)OC1(C)C.CNc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde?
The InChIKey is NQQQQPTVKUGONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BN2O3.C8H7F4N.C2H6/c1-13(2)14(3,4)20-15(19-13)10-5-6-17-11(9-18)8-16-12(17)7-10;1-13-7-4-5(8(10,11)12)2-3-6(7)9;1-2/h5-9H,1-4H3;2-4,13H,1H3;1-2H3.
What are the key properties of ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde?
ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde has a molecular weight of 495.33 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-N-methyl-5-(trifluoromethyl)aniline;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde is sourced from PubChem (CID 178092943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).